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Molecule
Crotyl Chloride
CAS: 591-97-9 · C4H7Cl
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 591-97-9
- Molecular Formula
- C4H7Cl
- Molecular Mass
- 90.55 g/mol
Identifiers
CAS Registry Number
591-97-9
SMILES
CC=CCCl
InChI Key
YTKRILODNOEEPX-UHFFFAOYSA-N
InChI
InChI=1S/C4H7Cl/c1-2-3-4-5/h2-3H,4H2,1H3
Names and Synonyms
- Crotyl Chloride Synonym
- 2-Butene, 1-chloro- Synonym
- 1-Chloro-2-butene Synonym
- α-Chloro-β-butylene Synonym
- Crotyl chloride Synonym
- γ-Methallyl chloride Synonym
- γ-Methylallyl chloride Synonym
- 2-Butenyl chloride Synonym
- 2-Buten-1-yl chloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 90.55 g/mol | CAS Common Chemistry |
| 90.553 g/mol | RDKit | |
| Density | 0.94 g/cm³ | CAS Common Chemistry |
| 0.93764 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Crotyl_chloride | CAS Common Chemistry |
| Boiling Point | 73 °C | CAS Common Chemistry |
| Canonical SMILES | ClCC=CC | CAS Common Chemistry |
| InChI | InChI=1S/C4H7Cl/c1-2-3-4-5/h2-3H,4H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=YTKRILODNOEEPX-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Crotyl chloride | CAS Common Chemistry |
| Heavy Atom Count | 5 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 1.8013 | RDKit |
| Molar Refractivity | 25.53399999999999 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 90.023627904 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 90.55 g/mol; density = 0.940 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C4H7Cl.
